1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C19H23N7O2 — CID 90168833

IUPAC1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(OC)nc2)n3C)C1
InChIInChI=1S/C19H23N7O2/c1-4-15(27)26-8-7-13(10-26)23-17-16-19(22-11-21-17)25(2)18(24-16)12-5-6-14(28-3)20-9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3,(H,21,22,23)/t13-/m0/s1
InChIKeyATTKZOOKGHERIB-ZDUSSCGKSA-N
MW381.44 g/mol
LogP1.86
Rot. Bonds5

About 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168833) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168833
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(OC)nc2)n3C)C1
InChIInChI=1S/C19H23N7O2/c1-4-15(27)26-8-7-13(10-26)23-17-16-19(22-11-21-17)25(2)18(24-16)12-5-6-14(28-3)20-9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3,(H,21,22,23)/t13-/m0/s1
InChIKeyATTKZOOKGHERIB-ZDUSSCGKSA-N
XLogP1.86
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168833) is 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(OC)nc2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ATTKZOOKGHERIB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-4-15(27)26-8-7-13(10-26)23-17-16-19(22-11-21-17)25(2)18(24-16)12-5-6-14(28-3)20-9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 381.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).